REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2uz6_1_C DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.975 176.000 -0.042 0.000 1.003 1 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 2 A N 1.342 124.143 122.820 -0.031 0.000 1.873 2 A HA -0.279 4.041 4.320 0.000 0.000 0.218 2 A C 1.633 179.195 177.584 -0.037 0.000 1.193 2 A CA 2.417 54.435 52.037 -0.032 0.000 0.629 2 A CB -1.113 17.872 19.000 -0.024 0.000 0.826 2 A HN 0.510 nan 8.150 nan 0.000 0.447 3 N N -0.797 117.887 118.700 -0.027 0.000 2.216 3 N HA -0.052 4.688 4.740 0.000 0.000 0.183 3 N C 1.534 177.012 175.510 -0.054 0.000 1.017 3 N CA 1.056 54.102 53.050 -0.008 0.000 0.861 3 N CB -0.159 38.339 38.487 0.018 0.000 0.986 3 N HN 0.379 nan 8.380 nan 0.000 0.428 4 L N 0.760 121.919 121.223 -0.107 0.000 2.156 4 L HA 0.084 4.424 4.340 0.000 0.000 0.208 4 L C 1.787 178.500 176.870 -0.261 0.000 1.095 4 L CA 1.401 56.107 54.840 -0.224 0.000 0.770 4 L CB -0.312 41.648 42.059 -0.164 0.000 0.914 4 L HN 0.217 nan 8.230 nan 0.000 0.439 5 M N -1.246 118.262 119.600 -0.154 0.000 2.229 5 M HA -0.153 4.327 4.480 0.000 0.000 0.264 5 M C 2.355 178.574 176.300 -0.135 0.000 1.063 5 M CA 1.449 56.670 55.300 -0.133 0.000 1.114 5 M CB -0.318 32.236 32.600 -0.076 0.000 1.387 5 M HN 0.238 nan 8.290 nan 0.000 0.420 6 R N 0.689 121.129 120.500 -0.100 0.000 2.100 6 R HA -0.095 4.245 4.340 0.000 0.000 0.220 6 R C 2.130 178.379 176.300 -0.085 0.000 1.091 6 R CA 0.726 56.799 56.100 -0.044 0.000 0.986 6 R CB -0.168 30.144 30.300 0.019 0.000 0.888 6 R HN 0.208 nan 8.270 nan 0.000 0.444 7 L N 1.851 122.934 121.223 -0.233 0.000 1.956 7 L HA -0.211 4.129 4.340 0.000 0.000 0.216 7 L C 1.702 178.094 176.870 -0.797 0.000 1.073 7 L CA 2.034 56.424 54.840 -0.751 0.000 0.762 7 L CB -0.438 40.994 42.059 -1.046 0.000 0.889 7 L HN 0.099 nan 8.230 nan 0.000 0.433 8 K N -1.052 118.869 120.400 -0.797 0.000 2.147 8 K HA -0.137 4.183 4.320 0.000 0.000 0.205 8 K C 2.307 178.636 176.600 -0.450 0.000 1.049 8 K CA 1.285 57.075 56.287 -0.829 0.000 0.936 8 K CB -0.379 31.821 32.500 -0.500 0.000 0.722 8 K HN 0.444 nan 8.250 nan 0.000 0.446 9 S N 1.548 117.094 115.700 -0.257 0.000 2.353 9 S HA -0.188 4.282 4.470 0.000 0.000 0.222 9 S C 1.446 175.982 174.600 -0.107 0.000 1.035 9 S CA 1.860 59.995 58.200 -0.109 0.000 1.025 9 S CB -0.201 62.957 63.200 -0.070 0.000 0.902 9 S HN 0.223 nan 8.310 nan 0.000 0.440 10 D N 1.125 121.434 120.400 -0.151 0.000 2.137 10 D HA 0.044 4.684 4.640 0.000 0.000 0.202 10 D C 2.026 178.228 176.300 -0.163 0.000 0.970 10 D CA 0.675 54.618 54.000 -0.094 0.000 0.837 10 D CB -0.565 40.236 40.800 0.003 0.000 0.981 10 D HN 0.376 nan 8.370 nan 0.000 0.475 11 L N -0.321 120.667 121.223 -0.392 0.000 2.191 11 L HA -0.141 4.199 4.340 0.000 0.000 0.212 11 L C 1.748 178.467 176.870 -0.252 0.000 1.103 11 L CA 0.895 55.474 54.840 -0.436 0.000 0.769 11 L CB -0.125 41.479 42.059 -0.759 0.000 0.908 11 L HN -0.021 nan 8.230 nan 0.000 0.438 12 F N -1.399 118.546 119.950 -0.008 0.000 2.537 12 F HA 0.101 4.628 4.527 0.000 0.000 0.277 12 F C 2.162 177.976 175.800 0.023 0.000 1.013 12 F CA -0.010 58.003 58.000 0.022 0.000 1.332 12 F CB -0.753 38.253 39.000 0.010 0.000 1.108 12 F HN -0.024 nan 8.300 nan 0.000 0.679 13 N N 0.417 119.224 118.700 0.179 0.000 2.333 13 N HA -0.018 4.722 4.740 0.000 0.000 0.178 13 N C 1.810 177.366 175.510 0.076 0.000 1.018 13 N CA 0.460 53.575 53.050 0.109 0.000 0.882 13 N CB -0.407 38.124 38.487 0.073 0.000 0.984 13 N HN 0.123 nan 8.380 nan 0.000 0.434 14 R N 0.833 121.367 120.500 0.056 0.000 2.154 14 R HA -0.147 4.193 4.340 0.000 0.000 0.236 14 R C 0.388 176.723 176.300 0.059 0.000 1.121 14 R CA 2.061 58.189 56.100 0.046 0.000 0.915 14 R CB -0.022 30.297 30.300 0.033 0.000 0.856 14 R HN 0.421 nan 8.270 nan 0.000 0.431 15 S N -1.169 114.577 115.700 0.077 0.000 2.851 15 S HA 0.577 5.047 4.470 0.000 0.000 0.313 15 S C -2.646 172.014 174.600 0.100 0.000 1.163 15 S CA -1.415 56.833 58.200 0.079 0.000 0.850 15 S CB 1.626 64.868 63.200 0.071 0.000 1.245 15 S HN 0.196 nan 8.310 nan 0.000 0.558 16 P HA 0.285 nan 4.420 nan 0.000 0.274 16 P C -0.599 176.780 177.300 0.130 0.000 1.256 16 P CA -0.481 62.678 63.100 0.098 0.000 0.795 16 P CB 0.262 32.008 31.700 0.076 0.000 1.038 17 M N 0.615 120.294 119.600 0.132 0.000 2.248 17 M HA 0.048 4.528 4.480 0.000 0.000 0.337 17 M C 0.051 176.456 176.300 0.175 0.000 1.121 17 M CA -0.289 55.116 55.300 0.175 0.000 1.155 17 M CB -0.468 32.230 32.600 0.163 0.000 1.514 17 M HN 0.412 nan 8.290 nan 0.000 0.452 18 Y N 6.627 126.967 120.300 0.067 0.000 2.544 18 Y HA 0.179 4.729 4.550 0.000 0.000 0.330 18 Y C -1.404 174.430 175.900 -0.109 0.000 1.136 18 Y CA -1.586 56.483 58.100 -0.052 0.000 1.417 18 Y CB 0.369 38.767 38.460 -0.103 0.000 1.229 18 Y HN 0.452 nan 8.280 nan 0.000 0.532 19 P HA 0.211 nan 4.420 nan 0.000 0.253 19 P C 0.126 177.065 177.300 -0.601 0.000 1.260 19 P CA 1.017 63.877 63.100 -0.401 0.000 0.800 19 P CB -0.142 31.421 31.700 -0.229 0.000 1.162 20 G N 1.367 109.262 108.800 -1.508 0.000 2.699 20 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 20 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 20 G C -3.118 171.180 174.900 -1.003 0.000 1.301 20 G CA -0.784 43.550 45.100 -1.276 0.000 0.816 20 G HN 0.085 nan 8.290 nan 0.000 0.595 21 P HA 0.504 nan 4.420 nan 0.000 0.273 21 P C 0.337 177.469 177.300 -0.280 0.000 1.250 21 P CA 0.755 63.598 63.100 -0.428 0.000 0.793 21 P CB 1.210 32.641 31.700 -0.448 0.000 1.011 22 T N -3.764 110.711 114.554 -0.132 0.000 2.787 22 T HA 0.357 4.707 4.350 0.000 0.000 0.297 22 T C 0.926 175.624 174.700 -0.002 0.000 1.221 22 T CA -0.810 61.276 62.100 -0.023 0.000 1.006 22 T CB 1.270 70.124 68.868 -0.023 0.000 1.328 22 T HN 0.132 nan 8.240 nan 0.000 0.509 23 K N 0.041 120.454 120.400 0.021 0.000 2.103 23 K HA -0.090 4.230 4.320 0.000 0.000 0.207 23 K C 1.268 177.830 176.600 -0.063 0.000 1.048 23 K CA 1.963 58.237 56.287 -0.022 0.000 0.930 23 K CB -0.217 32.251 32.500 -0.054 0.000 0.716 23 K HN 0.524 nan 8.250 nan 0.000 0.444 24 D N 0.333 120.706 120.400 -0.045 0.000 2.137 24 D HA -0.062 4.578 4.640 0.000 0.000 0.202 24 D C -0.096 176.185 176.300 -0.032 0.000 0.970 24 D CA 1.078 55.052 54.000 -0.044 0.000 0.837 24 D CB 0.179 40.960 40.800 -0.032 0.000 0.981 24 D HN 0.087 nan 8.370 nan 0.000 0.475 25 D N 1.161 121.545 120.400 -0.026 0.000 2.517 25 D HA 0.175 4.815 4.640 0.000 0.000 0.301 25 D C -2.404 173.884 176.300 -0.021 0.000 1.202 25 D CA -1.271 52.720 54.000 -0.015 0.000 0.910 25 D CB 1.214 42.015 40.800 0.001 0.000 1.021 25 D HN 0.158 nan 8.370 nan 0.000 0.499 26 P HA 0.158 nan 4.420 nan 0.000 0.272 26 P C -0.358 176.940 177.300 -0.004 0.000 1.223 26 P CA -0.686 62.408 63.100 -0.011 0.000 0.784 26 P CB 1.432 33.144 31.700 0.021 0.000 0.923 27 L N 1.971 123.189 121.223 -0.008 0.000 2.362 27 L HA 0.463 4.803 4.340 0.000 0.000 0.275 27 L C -0.424 176.487 176.870 0.068 0.000 0.998 27 L CA -0.089 54.770 54.840 0.031 0.000 0.820 27 L CB 1.753 43.822 42.059 0.017 0.000 1.270 27 L HN 0.255 nan 8.230 nan 0.000 0.415 28 T N 4.179 118.789 114.554 0.094 0.000 2.806 28 T HA 0.604 4.954 4.350 0.000 0.000 0.290 28 T C -0.591 174.206 174.700 0.162 0.000 0.966 28 T CA -0.311 61.850 62.100 0.103 0.000 1.060 28 T CB 1.121 70.035 68.868 0.076 0.000 0.927 28 T HN 0.370 nan 8.240 nan 0.000 0.485 29 V N 3.954 123.958 119.914 0.150 0.000 2.444 29 V HA 0.393 4.513 4.120 0.000 0.000 0.294 29 V C 0.250 176.422 176.094 0.129 0.000 1.022 29 V CA -0.839 61.576 62.300 0.191 0.000 0.850 29 V CB 1.978 33.900 31.823 0.166 0.000 0.992 29 V HN 0.963 nan 8.190 nan 0.000 0.426 30 T N 6.256 120.888 114.554 0.129 0.000 2.837 30 T HA 0.672 5.022 4.350 0.000 0.000 0.285 30 T C -0.629 174.086 174.700 0.026 0.000 0.984 30 T CA -0.241 61.895 62.100 0.059 0.000 1.049 30 T CB 1.414 70.305 68.868 0.037 0.000 0.947 30 T HN 0.372 nan 8.240 nan 0.000 0.472 31 L N 2.297 123.496 121.223 -0.039 0.000 2.381 31 L HA 0.870 5.210 4.340 0.000 0.000 0.268 31 L C -0.270 176.468 176.870 -0.220 0.000 0.997 31 L CA -0.049 54.695 54.840 -0.160 0.000 0.818 31 L CB 1.815 43.784 42.059 -0.151 0.000 1.310 31 L HN 0.817 nan 8.230 nan 0.000 0.416 32 G N 2.867 111.426 108.800 -0.400 0.000 2.759 32 G HA2 0.592 4.552 3.960 0.000 0.000 0.297 32 G HA3 0.592 4.552 3.960 0.000 0.000 0.297 32 G C -2.028 172.551 174.900 -0.536 0.000 1.434 32 G CA -0.399 44.511 45.100 -0.317 0.000 0.980 32 G HN 0.315 nan 8.290 nan 0.000 0.531 33 F N 0.480 120.338 119.950 -0.154 0.000 2.495 33 F HA 0.592 5.119 4.527 0.000 0.000 0.327 33 F C 0.424 176.197 175.800 -0.045 0.000 1.103 33 F CA -0.694 57.213 58.000 -0.154 0.000 0.949 33 F CB 3.106 41.895 39.000 -0.352 0.000 1.142 33 F HN 0.249 nan 8.300 nan 0.000 0.457 34 T N 4.543 119.223 114.554 0.210 0.000 2.963 34 T HA 0.320 4.670 4.350 0.000 0.000 0.343 34 T C -0.756 174.012 174.700 0.113 0.000 1.146 34 T CA -0.386 61.806 62.100 0.153 0.000 1.016 34 T CB 0.426 69.421 68.868 0.213 0.000 1.046 34 T HN 0.329 nan 8.240 nan 0.000 0.496 35 L N 3.776 125.077 121.223 0.130 0.000 2.319 35 L HA 0.326 4.666 4.340 0.000 0.000 0.280 35 L C 1.118 178.103 176.870 0.191 0.000 1.099 35 L CA 0.541 55.481 54.840 0.168 0.000 0.828 35 L CB 0.726 42.874 42.059 0.149 0.000 1.150 35 L HN 0.585 nan 8.230 nan 0.000 0.442 36 Q N 1.929 121.759 119.800 0.051 0.000 2.304 36 Q HA 0.209 4.549 4.340 0.000 0.000 0.204 36 Q C -0.377 175.456 176.000 -0.277 0.000 0.936 36 Q CA 0.415 56.149 55.803 -0.115 0.000 0.878 36 Q CB 0.684 29.265 28.738 -0.262 0.000 0.983 36 Q HN 0.727 nan 8.270 nan 0.000 0.516 37 D N -1.426 118.899 120.400 -0.125 0.000 2.728 37 D HA 0.263 4.903 4.640 0.000 0.000 0.249 37 D C -1.694 174.624 176.300 0.029 0.000 1.225 37 D CA -0.502 53.399 54.000 -0.165 0.000 0.748 37 D CB 1.385 42.063 40.800 -0.203 0.000 1.326 37 D HN -0.068 nan 8.370 nan 0.000 0.426 38 I N 2.608 123.197 120.570 0.033 0.000 2.304 38 I HA 0.174 4.344 4.170 0.000 0.000 0.291 38 I C 1.713 177.773 176.117 -0.095 0.000 1.018 38 I CA -0.584 60.619 61.300 -0.162 0.000 1.260 38 I CB 1.523 39.169 38.000 -0.588 0.000 1.390 38 I HN 0.322 nan 8.210 nan 0.000 0.475 39 V N 2.455 122.325 119.914 -0.072 0.000 2.825 39 V HA 0.252 4.372 4.120 0.000 0.000 0.246 39 V C 0.653 176.745 176.094 -0.003 0.000 1.068 39 V CA 0.682 62.971 62.300 -0.018 0.000 1.088 39 V CB -0.211 31.596 31.823 -0.026 0.000 0.733 39 V HN 0.756 nan 8.190 nan 0.000 0.468 40 K N -0.274 120.100 120.400 -0.042 0.000 2.527 40 K HA 0.689 5.009 4.320 0.000 0.000 0.260 40 K C -2.187 174.373 176.600 -0.066 0.000 0.937 40 K CA -0.578 55.699 56.287 -0.016 0.000 0.826 40 K CB 3.058 35.550 32.500 -0.013 0.000 1.359 40 K HN 0.002 nan 8.250 nan 0.000 0.434 41 V N 2.946 122.857 119.914 -0.005 0.000 2.488 41 V HA 0.261 4.381 4.120 0.000 0.000 0.293 41 V C -1.302 174.805 176.094 0.022 0.000 1.027 41 V CA -0.770 61.530 62.300 -0.000 0.000 0.862 41 V CB 1.620 33.495 31.823 0.087 0.000 1.008 41 V HN 0.771 nan 8.190 nan 0.000 0.428 42 D N 3.070 123.462 120.400 -0.014 0.000 2.464 42 D HA 0.203 4.843 4.640 0.000 0.000 0.243 42 D C 1.110 177.406 176.300 -0.008 0.000 1.104 42 D CA 0.025 54.021 54.000 -0.006 0.000 0.883 42 D CB 1.988 42.775 40.800 -0.021 0.000 1.050 42 D HN 0.572 nan 8.370 nan 0.000 0.524 43 S N 1.279 116.985 115.700 0.010 0.000 2.522 43 S HA -0.120 4.350 4.470 0.000 0.000 0.227 43 S C 1.676 176.277 174.600 0.001 0.000 0.986 43 S CA 0.720 58.925 58.200 0.007 0.000 0.929 43 S CB -0.034 63.177 63.200 0.019 0.000 0.769 43 S HN 0.334 nan 8.310 nan 0.000 0.529 44 S N 1.460 117.161 115.700 0.001 0.000 2.470 44 S HA -0.008 4.462 4.470 0.000 0.000 0.225 44 S C 1.671 176.268 174.600 -0.005 0.000 1.006 44 S CA 0.794 58.994 58.200 -0.000 0.000 0.934 44 S CB -0.669 62.532 63.200 0.002 0.000 0.778 44 S HN 0.760 nan 8.310 nan 0.000 0.517 45 T N -2.197 112.350 114.554 -0.011 0.000 3.004 45 T HA 0.283 4.633 4.350 0.000 0.000 0.266 45 T C -0.041 174.645 174.700 -0.023 0.000 0.986 45 T CA -0.304 61.787 62.100 -0.015 0.000 0.902 45 T CB -0.347 68.512 68.868 -0.016 0.000 1.118 45 T HN 0.196 nan 8.240 nan 0.000 0.522 46 N N 2.221 120.904 118.700 -0.028 0.000 2.663 46 N HA -0.140 4.600 4.740 0.000 0.000 0.263 46 N C -0.624 174.839 175.510 -0.079 0.000 1.109 46 N CA 1.162 54.187 53.050 -0.042 0.000 0.701 46 N CB -1.139 37.332 38.487 -0.026 0.000 0.879 46 N HN 0.933 nan 8.380 nan 0.000 0.550 47 E N -0.425 119.708 120.200 -0.111 0.000 2.304 47 E HA 0.567 4.917 4.350 0.000 0.000 0.277 47 E C -1.512 174.942 176.600 -0.242 0.000 0.898 47 E CA -0.702 55.587 56.400 -0.185 0.000 0.764 47 E CB 1.795 31.429 29.700 -0.110 0.000 1.216 47 E HN 0.001 nan 8.360 nan 0.000 0.419 48 V N 3.333 122.966 119.914 -0.469 0.000 2.656 48 V HA 0.381 4.501 4.120 0.000 0.000 0.307 48 V C -1.017 174.855 176.094 -0.369 0.000 1.051 48 V CA -0.853 61.187 62.300 -0.434 0.000 0.893 48 V CB 2.059 33.594 31.823 -0.480 0.000 0.999 48 V HN 0.709 nan 8.190 nan 0.000 0.426 49 D N 3.965 124.276 120.400 -0.149 0.000 2.192 49 D HA 0.729 5.369 4.640 0.000 0.000 0.246 49 D C -0.599 175.731 176.300 0.050 0.000 1.042 49 D CA -0.111 53.885 54.000 -0.008 0.000 0.847 49 D CB 1.958 42.749 40.800 -0.014 0.000 1.186 49 D HN 0.292 nan 8.370 nan 0.000 0.461 50 L N 0.761 122.092 121.223 0.180 0.000 2.341 50 L HA 0.672 5.012 4.340 0.000 0.000 0.267 50 L C -0.770 176.166 176.870 0.110 0.000 1.009 50 L CA -1.217 53.739 54.840 0.193 0.000 0.819 50 L CB 2.195 44.479 42.059 0.375 0.000 1.323 50 L HN -0.005 nan 8.230 nan 0.000 0.425 51 V N 2.186 122.130 119.914 0.049 0.000 2.444 51 V HA 0.548 4.668 4.120 0.000 0.000 0.294 51 V C -1.115 174.962 176.094 -0.028 0.000 1.022 51 V CA -0.541 61.697 62.300 -0.104 0.000 0.850 51 V CB 1.336 33.085 31.823 -0.123 0.000 0.992 51 V HN 0.698 nan 8.190 nan 0.000 0.426 52 Y N 3.005 123.292 120.300 -0.022 0.000 2.670 52 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 52 Y C -1.796 174.118 175.900 0.023 0.000 1.185 52 Y CA -1.694 56.383 58.100 -0.037 0.000 1.053 52 Y CB 1.249 39.774 38.460 0.108 0.000 1.298 52 Y HN 0.399 nan 8.280 nan 0.000 0.459 53 Y N 0.843 121.314 120.300 0.285 0.000 2.323 53 Y HA 0.426 4.976 4.550 0.000 0.000 0.331 53 Y C -0.055 175.944 175.900 0.165 0.000 1.092 53 Y CA -1.636 56.544 58.100 0.133 0.000 1.150 53 Y CB 1.678 40.165 38.460 0.046 0.000 1.200 53 Y HN 0.675 nan 8.280 nan 0.000 0.472 54 E N 3.289 123.597 120.200 0.181 0.000 2.183 54 E HA 0.127 4.477 4.350 0.000 0.000 0.250 54 E C -0.892 175.550 176.600 -0.263 0.000 0.901 54 E CA -0.623 55.696 56.400 -0.135 0.000 0.741 54 E CB 0.686 30.363 29.700 -0.038 0.000 1.182 54 E HN 0.735 nan 8.360 nan 0.000 0.425 55 Q N 4.228 123.863 119.800 -0.275 0.000 2.296 55 Q HA 0.107 4.447 4.340 0.000 0.000 0.262 55 Q C -0.920 174.965 176.000 -0.192 0.000 0.981 55 Q CA 0.159 55.842 55.803 -0.200 0.000 0.905 55 Q CB 0.874 29.528 28.738 -0.139 0.000 1.186 55 Q HN 0.506 nan 8.270 nan 0.000 0.399 56 Q N 3.595 123.351 119.800 -0.072 0.000 2.323 56 Q HA 0.510 4.850 4.340 0.000 0.000 0.271 56 Q C -1.248 174.900 176.000 0.248 0.000 1.048 56 Q CA -0.670 55.203 55.803 0.117 0.000 0.792 56 Q CB 2.422 31.299 28.738 0.231 0.000 1.280 56 Q HN 0.621 nan 8.270 nan 0.000 0.441 57 R N 1.784 122.448 120.500 0.272 0.000 2.795 57 R HA 0.717 5.057 4.340 0.000 0.000 0.275 57 R C -1.343 175.208 176.300 0.418 0.000 0.981 57 R CA -0.790 55.398 56.100 0.146 0.000 0.917 57 R CB 2.009 32.310 30.300 0.003 0.000 1.202 57 R HN 0.740 nan 8.270 nan 0.000 0.469 58 W N 0.186 121.516 121.300 0.049 0.000 3.064 58 W HA 0.492 5.152 4.660 0.000 0.000 0.328 58 W C -2.016 174.514 176.519 0.019 0.000 1.210 58 W CA -1.063 56.319 57.345 0.061 0.000 1.178 58 W CB 0.912 30.463 29.460 0.151 0.000 1.416 58 W HN 0.458 nan 8.180 nan 0.000 0.568 59 K N 2.078 122.569 120.400 0.153 0.000 2.443 59 K HA 0.726 5.046 4.320 0.000 0.000 0.252 59 K C -1.875 174.743 176.600 0.030 0.000 0.933 59 K CA -0.648 55.631 56.287 -0.014 0.000 0.792 59 K CB 1.616 34.077 32.500 -0.067 0.000 1.185 59 K HN 0.724 nan 8.250 nan 0.000 0.425 60 L N 4.029 125.231 121.223 -0.036 0.000 2.365 60 L HA 0.354 4.694 4.340 0.000 0.000 0.273 60 L C 0.757 177.564 176.870 -0.105 0.000 1.000 60 L CA -1.053 53.715 54.840 -0.120 0.000 0.819 60 L CB 1.761 43.694 42.059 -0.211 0.000 1.284 60 L HN 0.745 nan 8.230 nan 0.000 0.418 61 N N 0.641 119.278 118.700 -0.106 0.000 2.188 61 N HA -0.138 4.602 4.740 0.000 0.000 0.184 61 N C 1.709 177.200 175.510 -0.032 0.000 1.018 61 N CA 1.511 54.526 53.050 -0.059 0.000 0.858 61 N CB -0.000 38.462 38.487 -0.041 0.000 0.989 61 N HN 0.701 nan 8.380 nan 0.000 0.426 62 S N 0.197 115.862 115.700 -0.059 0.000 2.493 62 S HA -0.064 4.406 4.470 0.000 0.000 0.243 62 S C 1.415 176.045 174.600 0.051 0.000 0.991 62 S CA 0.698 58.896 58.200 -0.003 0.000 0.957 62 S CB -0.297 62.886 63.200 -0.028 0.000 0.756 62 S HN 0.286 nan 8.310 nan 0.000 0.521 63 L N 0.147 121.397 121.223 0.046 0.000 3.066 63 L HA 0.439 4.779 4.340 0.000 0.000 0.265 63 L C 0.011 176.981 176.870 0.167 0.000 1.232 63 L CA -0.178 54.739 54.840 0.127 0.000 1.031 63 L CB -0.028 42.097 42.059 0.110 0.000 1.379 63 L HN 0.232 nan 8.230 nan 0.000 0.563 64 M N 0.554 120.218 119.600 0.107 0.000 2.277 64 M HA 0.391 4.871 4.480 0.000 0.000 0.350 64 M C -0.826 175.608 176.300 0.223 0.000 1.180 64 M CA -0.290 55.044 55.300 0.055 0.000 1.103 64 M CB 1.343 33.935 32.600 -0.014 0.000 1.577 64 M HN 0.169 nan 8.290 nan 0.000 0.459 65 W N 1.054 122.374 121.300 0.034 0.000 3.074 65 W HA 0.543 5.203 4.660 0.000 0.000 0.332 65 W C -1.975 174.610 176.519 0.109 0.000 1.253 65 W CA -0.935 56.437 57.345 0.046 0.000 1.180 65 W CB 0.536 29.935 29.460 -0.102 0.000 1.445 65 W HN 0.406 nan 8.180 nan 0.000 0.573 66 D N 2.234 122.879 120.400 0.408 0.000 2.317 66 D HA 0.349 4.989 4.640 0.000 0.000 0.234 66 D C -1.529 175.019 176.300 0.413 0.000 1.112 66 D CA -2.483 51.664 54.000 0.246 0.000 0.840 66 D CB 2.091 43.016 40.800 0.207 0.000 1.078 66 D HN 0.068 nan 8.370 nan 0.000 0.486 67 P HA -0.132 nan 4.420 nan 0.000 0.218 67 P C 1.185 178.609 177.300 0.206 0.000 1.146 67 P CA 0.612 63.851 63.100 0.232 0.000 0.813 67 P CB 0.354 32.011 31.700 -0.072 0.000 0.778 68 N N 0.165 118.939 118.700 0.124 0.000 2.058 68 N HA -0.164 4.576 4.740 0.000 0.000 0.191 68 N C 1.448 176.991 175.510 0.055 0.000 1.037 68 N CA 1.361 54.452 53.050 0.069 0.000 0.848 68 N CB -0.379 38.129 38.487 0.035 0.000 1.021 68 N HN 0.210 nan 8.380 nan 0.000 0.422 69 E N -1.224 119.014 120.200 0.063 0.000 2.478 69 E HA -0.116 4.234 4.350 0.000 0.000 0.198 69 E C -0.088 176.288 176.600 -0.372 0.000 1.046 69 E CA 0.415 56.726 56.400 -0.149 0.000 0.870 69 E CB 0.095 29.665 29.700 -0.217 0.000 0.818 69 E HN 0.492 nan 8.360 nan 0.000 0.527 70 Y N -0.412 119.915 120.300 0.044 0.000 2.578 70 Y HA 0.285 4.835 4.550 0.000 0.000 0.317 70 Y C 0.923 176.826 175.900 0.004 0.000 0.940 70 Y CA -0.293 57.799 58.100 -0.013 0.000 1.174 70 Y CB 1.177 39.582 38.460 -0.092 0.000 1.198 70 Y HN -0.005 nan 8.280 nan 0.000 0.597 71 G N 1.334 110.186 108.800 0.087 0.000 2.283 71 G HA2 -0.385 3.575 3.960 0.000 0.000 0.280 71 G HA3 -0.385 3.575 3.960 0.000 0.000 0.280 71 G C 0.323 175.273 174.900 0.084 0.000 1.029 71 G CA 0.593 45.730 45.100 0.062 0.000 0.840 71 G HN 0.618 nan 8.290 nan 0.000 0.505 72 N N -1.975 116.793 118.700 0.113 0.000 2.780 72 N HA -0.169 4.571 4.740 0.000 0.000 0.248 72 N C 0.384 175.976 175.510 0.136 0.000 1.102 72 N CA 1.499 54.608 53.050 0.098 0.000 0.697 72 N CB -1.343 37.171 38.487 0.046 0.000 1.028 72 N HN 0.750 nan 8.380 nan 0.000 0.554 73 I N 1.060 121.773 120.570 0.237 0.000 2.352 73 I HA 0.058 4.228 4.170 0.000 0.000 0.290 73 I C 1.879 178.284 176.117 0.478 0.000 1.036 73 I CA 0.049 61.530 61.300 0.303 0.000 1.336 73 I CB 1.023 39.167 38.000 0.240 0.000 1.407 73 I HN 0.154 nan 8.210 nan 0.000 0.497 74 T N 0.388 115.135 114.554 0.322 0.000 3.037 74 T HA 0.145 4.495 4.350 0.000 0.000 0.252 74 T C 0.018 174.938 174.700 0.366 0.000 1.073 74 T CA 0.065 62.319 62.100 0.256 0.000 1.091 74 T CB -0.123 68.817 68.868 0.119 0.000 0.935 74 T HN 0.695 nan 8.240 nan 0.000 0.488 75 D N 0.516 121.173 120.400 0.429 0.000 2.623 75 D HA 0.523 5.163 4.640 0.000 0.000 0.241 75 D C -0.995 175.529 176.300 0.372 0.000 1.241 75 D CA -1.150 53.061 54.000 0.351 0.000 0.788 75 D CB 0.674 41.540 40.800 0.110 0.000 1.413 75 D HN 0.343 nan 8.370 nan 0.000 0.429 76 F N -1.927 118.140 119.950 0.196 0.000 2.626 76 F HA 0.838 5.365 4.527 0.000 0.000 0.311 76 F C -0.944 174.893 175.800 0.063 0.000 1.088 76 F CA -1.262 56.786 58.000 0.079 0.000 0.949 76 F CB 1.564 40.558 39.000 -0.011 0.000 1.322 76 F HN 0.170 nan 8.300 nan 0.000 0.461 77 R N 0.854 121.501 120.500 0.245 0.000 2.474 77 R HA 0.781 5.121 4.340 0.000 0.000 0.295 77 R C -0.716 175.735 176.300 0.252 0.000 0.980 77 R CA -0.609 55.573 56.100 0.136 0.000 0.934 77 R CB 1.849 32.198 30.300 0.082 0.000 1.101 77 R HN 0.936 nan 8.270 nan 0.000 0.469 78 T N -0.278 114.372 114.554 0.161 0.000 2.840 78 T HA 0.240 4.590 4.350 0.000 0.000 0.317 78 T C -1.016 173.699 174.700 0.026 0.000 1.401 78 T CA -0.638 61.560 62.100 0.163 0.000 1.028 78 T CB 1.272 70.347 68.868 0.345 0.000 1.317 78 T HN 0.478 nan 8.240 nan 0.000 0.495 79 S N 1.811 117.505 115.700 -0.010 0.000 2.544 79 S HA 0.308 4.778 4.470 0.000 0.000 0.290 79 S C 1.675 176.187 174.600 -0.146 0.000 1.276 79 S CA 0.274 58.431 58.200 -0.072 0.000 1.075 79 S CB -0.022 63.139 63.200 -0.065 0.000 0.849 79 S HN 1.006 nan 8.310 nan 0.000 0.494 80 A N 4.772 127.441 122.820 -0.251 0.000 2.186 80 A HA 0.105 4.425 4.320 0.000 0.000 0.219 80 A C 2.173 179.613 177.584 -0.241 0.000 1.159 80 A CA 1.494 53.293 52.037 -0.397 0.000 0.680 80 A CB -0.897 17.530 19.000 -0.954 0.000 0.787 80 A HN 1.252 nan 8.150 nan 0.000 0.467 81 A N -0.650 122.067 122.820 -0.172 0.000 2.209 81 A HA 0.015 4.335 4.320 0.000 0.000 0.212 81 A C 1.303 178.798 177.584 -0.149 0.000 1.158 81 A CA 1.332 53.293 52.037 -0.127 0.000 0.742 81 A CB -0.268 18.676 19.000 -0.093 0.000 0.790 81 A HN 0.376 nan 8.150 nan 0.000 0.472 82 D N -0.429 119.839 120.400 -0.220 0.000 2.340 82 D HA 0.204 4.844 4.640 0.000 0.000 0.220 82 D C 0.511 176.616 176.300 -0.325 0.000 1.039 82 D CA 0.464 54.219 54.000 -0.409 0.000 0.866 82 D CB 0.102 40.480 40.800 -0.703 0.000 0.913 82 D HN 0.707 nan 8.370 nan 0.000 0.523 83 I N -5.030 115.488 120.570 -0.086 0.000 3.095 83 I HA 0.479 4.649 4.170 0.000 0.000 0.310 83 I C -0.884 175.355 176.117 0.204 0.000 1.196 83 I CA -1.587 59.789 61.300 0.128 0.000 0.985 83 I CB 1.588 39.725 38.000 0.229 0.000 1.250 83 I HN -0.219 nan 8.210 nan 0.000 0.446 84 W N 3.937 125.340 121.300 0.172 0.000 2.181 84 W HA 0.548 5.208 4.660 0.000 0.000 0.335 84 W C -0.364 176.227 176.519 0.120 0.000 1.310 84 W CA 0.873 58.320 57.345 0.171 0.000 1.226 84 W CB 0.926 30.590 29.460 0.340 0.000 1.155 84 W HN 0.793 nan 8.180 nan 0.000 0.565 85 T N 4.667 118.647 114.554 -0.958 0.000 2.916 85 T HA 0.535 4.885 4.350 0.000 0.000 0.305 85 T C -2.534 171.144 174.700 -1.703 0.000 1.119 85 T CA -1.958 59.479 62.100 -1.104 0.000 1.008 85 T CB 1.626 70.252 68.868 -0.403 0.000 1.129 85 T HN 0.354 nan 8.240 nan 0.000 0.480 86 P HA 0.227 nan 4.420 nan 0.000 0.273 86 P C -0.278 176.800 177.300 -0.370 0.000 1.250 86 P CA -0.128 62.475 63.100 -0.828 0.000 0.793 86 P CB 0.598 32.036 31.700 -0.436 0.000 1.011 87 D N -0.210 120.147 120.400 -0.071 0.000 2.525 87 D HA 0.072 4.712 4.640 0.000 0.000 0.229 87 D C 0.303 176.685 176.300 0.137 0.000 1.202 87 D CA -0.279 53.743 54.000 0.038 0.000 0.828 87 D CB -0.204 40.671 40.800 0.125 0.000 1.008 87 D HN 0.099 nan 8.370 nan 0.000 0.493 88 I N 2.565 123.198 120.570 0.104 0.000 2.741 88 I HA 0.034 4.204 4.170 0.000 0.000 0.288 88 I C 0.901 177.126 176.117 0.179 0.000 1.192 88 I CA 0.822 62.213 61.300 0.152 0.000 1.426 88 I CB -0.215 37.858 38.000 0.122 0.000 1.367 88 I HN 0.130 nan 8.210 nan 0.000 0.563 89 T N 2.366 117.024 114.554 0.173 0.000 2.868 89 T HA 0.701 5.051 4.350 0.000 0.000 0.306 89 T C -0.368 174.202 174.700 -0.217 0.000 1.224 89 T CA -1.007 61.156 62.100 0.104 0.000 1.012 89 T CB 1.759 70.682 68.868 0.092 0.000 1.221 89 T HN 0.684 nan 8.240 nan 0.000 0.499 90 A N 1.270 123.765 122.820 -0.543 0.000 2.524 90 A HA 0.412 4.732 4.320 0.000 0.000 0.250 90 A C 0.455 177.912 177.584 -0.211 0.000 1.078 90 A CA -0.252 51.200 52.037 -0.975 0.000 0.761 90 A CB -0.540 17.927 19.000 -0.888 0.000 1.012 90 A HN 0.841 nan 8.150 nan 0.000 0.500 91 Y N 1.648 121.851 120.300 -0.163 0.000 2.516 91 Y HA -0.003 4.547 4.550 0.000 0.000 0.291 91 Y C 1.845 177.774 175.900 0.049 0.000 1.131 91 Y CA 1.034 59.150 58.100 0.027 0.000 1.281 91 Y CB -0.010 38.407 38.460 -0.071 0.000 1.013 91 Y HN 0.716 nan 8.280 nan 0.000 0.554 92 S N -1.342 114.439 115.700 0.134 0.000 2.740 92 S HA 0.271 4.741 4.470 0.000 0.000 0.244 92 S C 0.156 174.843 174.600 0.146 0.000 1.101 92 S CA -0.539 57.743 58.200 0.135 0.000 1.123 92 S CB -0.480 62.796 63.200 0.126 0.000 1.012 92 S HN 0.156 nan 8.310 nan 0.000 0.491 93 S N 1.250 117.019 115.700 0.116 0.000 2.593 93 S HA 0.399 4.869 4.470 0.000 0.000 0.269 93 S C 1.048 175.711 174.600 0.106 0.000 1.334 93 S CA 0.305 58.581 58.200 0.127 0.000 1.015 93 S CB 0.885 64.128 63.200 0.071 0.000 0.912 93 S HN 0.621 nan 8.310 nan 0.000 0.541 94 T N -1.414 113.194 114.554 0.091 0.000 2.975 94 T HA 0.387 4.737 4.350 0.000 0.000 0.257 94 T C 0.395 175.114 174.700 0.033 0.000 1.003 94 T CA -0.431 61.700 62.100 0.052 0.000 0.932 94 T CB -0.108 68.779 68.868 0.032 0.000 1.087 94 T HN 0.669 nan 8.240 nan 0.000 0.512 95 R N 1.007 121.529 120.500 0.037 0.000 2.740 95 R HA 0.549 4.889 4.340 0.000 0.000 0.273 95 R C -3.175 173.134 176.300 0.015 0.000 0.998 95 R CA -2.190 53.921 56.100 0.019 0.000 0.900 95 R CB 1.078 31.389 30.300 0.018 0.000 1.223 95 R HN -0.020 nan 8.270 nan 0.000 0.466 96 P HA -0.103 nan 4.420 nan 0.000 0.258 96 P C -0.262 177.042 177.300 0.006 0.000 1.172 96 P CA 0.104 63.198 63.100 -0.011 0.000 0.762 96 P CB 0.331 32.021 31.700 -0.017 0.000 0.764 97 V N 4.766 124.689 119.914 0.016 0.000 2.788 97 V HA -0.078 4.042 4.120 0.000 0.000 0.307 97 V C 0.177 176.279 176.094 0.013 0.000 1.069 97 V CA 0.520 62.842 62.300 0.037 0.000 1.173 97 V CB 0.196 32.063 31.823 0.073 0.000 0.925 97 V HN 0.456 nan 8.190 nan 0.000 0.492 98 Q N 4.500 124.299 119.800 -0.001 0.000 2.271 98 Q HA 0.499 4.839 4.340 0.000 0.000 0.258 98 Q C -0.932 175.053 176.000 -0.026 0.000 0.936 98 Q CA -0.714 55.081 55.803 -0.014 0.000 0.909 98 Q CB 2.145 30.871 28.738 -0.020 0.000 1.253 98 Q HN 0.701 nan 8.270 nan 0.000 0.440 99 V N 4.916 124.824 119.914 -0.010 0.000 2.385 99 V HA 0.122 4.242 4.120 0.000 0.000 0.269 99 V C 0.612 176.703 176.094 -0.005 0.000 1.043 99 V CA -0.125 62.173 62.300 -0.004 0.000 0.906 99 V CB 0.687 32.525 31.823 0.025 0.000 0.995 99 V HN 0.736 nan 8.190 nan 0.000 0.467 100 L N 4.510 125.726 121.223 -0.012 0.000 2.791 100 L HA 0.344 4.684 4.340 0.000 0.000 0.239 100 L C 0.645 177.524 176.870 0.015 0.000 1.203 100 L CA 0.125 54.962 54.840 -0.004 0.000 1.002 100 L CB -0.383 41.667 42.059 -0.015 0.000 1.295 100 L HN 0.832 nan 8.230 nan 0.000 0.504 101 S N -2.353 113.361 115.700 0.022 0.000 2.661 101 S HA 0.631 5.101 4.470 0.000 0.000 0.268 101 S C -2.973 171.651 174.600 0.041 0.000 1.162 101 S CA -1.159 57.057 58.200 0.026 0.000 0.817 101 S CB 1.106 64.318 63.200 0.020 0.000 1.141 101 S HN -0.206 nan 8.310 nan 0.000 0.477 102 P HA 0.293 nan 4.420 nan 0.000 0.269 102 P C -1.134 176.232 177.300 0.110 0.000 1.217 102 P CA -0.048 63.084 63.100 0.053 0.000 0.783 102 P CB 0.116 31.838 31.700 0.036 0.000 0.898 103 Q N 1.388 121.268 119.800 0.133 0.000 2.464 103 Q HA 0.548 4.888 4.340 0.000 0.000 0.256 103 Q C -0.839 175.194 176.000 0.055 0.000 1.020 103 Q CA -0.074 55.888 55.803 0.265 0.000 0.716 103 Q CB 0.834 29.732 28.738 0.267 0.000 1.230 103 Q HN 0.381 nan 8.270 nan 0.000 0.494 104 I N 1.342 121.964 120.570 0.087 0.000 2.569 104 I HA 0.669 4.839 4.170 0.000 0.000 0.290 104 I C -0.696 175.417 176.117 -0.006 0.000 1.088 104 I CA -0.798 60.493 61.300 -0.014 0.000 1.047 104 I CB 2.038 40.055 38.000 0.029 0.000 1.237 104 I HN 0.496 nan 8.210 nan 0.000 0.421 105 A N 5.642 128.399 122.820 -0.106 0.000 2.299 105 A HA 0.902 5.222 4.320 0.000 0.000 0.332 105 A C -0.807 176.718 177.584 -0.098 0.000 1.131 105 A CA -0.571 51.407 52.037 -0.098 0.000 0.844 105 A CB 1.456 20.337 19.000 -0.197 0.000 1.251 105 A HN 0.408 nan 8.150 nan 0.000 0.486 106 V N 0.777 120.606 119.914 -0.142 0.000 2.398 106 V HA 0.513 4.633 4.120 0.000 0.000 0.286 106 V C -0.445 175.465 176.094 -0.306 0.000 1.026 106 V CA -0.555 61.632 62.300 -0.188 0.000 0.868 106 V CB 1.176 32.918 31.823 -0.134 0.000 0.982 106 V HN 0.567 nan 8.190 nan 0.000 0.443 107 V N 3.586 123.212 119.914 -0.480 0.000 2.409 107 V HA 0.536 4.656 4.120 0.000 0.000 0.291 107 V C 0.214 176.125 176.094 -0.306 0.000 1.020 107 V CA -0.157 61.848 62.300 -0.492 0.000 0.848 107 V CB 1.918 33.300 31.823 -0.736 0.000 0.990 107 V HN 0.987 nan 8.190 nan 0.000 0.430 108 T N 1.872 116.280 114.554 -0.243 0.000 2.918 108 T HA 0.368 4.718 4.350 0.000 0.000 0.286 108 T C 1.282 175.574 174.700 -0.680 0.000 1.026 108 T CA 0.011 61.931 62.100 -0.301 0.000 1.031 108 T CB 0.986 69.680 68.868 -0.291 0.000 1.046 108 T HN 0.983 nan 8.240 nan 0.000 0.479 109 H N 1.866 120.296 119.070 -1.066 0.000 2.431 109 H HA -0.116 4.440 4.556 0.000 0.000 0.297 109 H C 1.361 176.239 175.328 -0.750 0.000 1.115 109 H CA 2.312 57.444 56.048 -1.527 0.000 1.277 109 H CB -0.169 28.812 29.762 -1.302 0.000 1.372 109 H HN 0.641 nan 8.280 nan 0.000 0.516 110 D N -0.577 119.304 120.400 -0.865 0.000 2.347 110 D HA 0.036 4.676 4.640 0.000 0.000 0.215 110 D C 1.784 177.896 176.300 -0.314 0.000 0.976 110 D CA 0.904 54.603 54.000 -0.501 0.000 0.884 110 D CB -0.379 40.134 40.800 -0.479 0.000 0.915 110 D HN 0.722 nan 8.370 nan 0.000 0.526 111 G N -0.448 108.161 108.800 -0.317 0.000 2.184 111 G HA2 -0.229 3.731 3.960 0.000 0.000 0.206 111 G HA3 -0.229 3.731 3.960 0.000 0.000 0.206 111 G C 0.164 174.940 174.900 -0.208 0.000 0.995 111 G CA 0.051 45.039 45.100 -0.186 0.000 0.651 111 G HN 0.350 nan 8.290 nan 0.000 0.511 112 S N 0.289 115.827 115.700 -0.269 0.000 2.525 112 S HA 0.466 4.936 4.470 0.000 0.000 0.285 112 S C 0.445 174.823 174.600 -0.369 0.000 1.283 112 S CA 0.136 58.161 58.200 -0.291 0.000 1.072 112 S CB 1.813 64.851 63.200 -0.270 0.000 0.867 112 S HN 0.744 nan 8.310 nan 0.000 0.492 113 V N 5.292 124.867 119.914 -0.564 0.000 2.555 113 V HA 0.589 4.709 4.120 0.000 0.000 0.302 113 V C -0.093 175.482 176.094 -0.866 0.000 1.038 113 V CA -0.656 61.175 62.300 -0.780 0.000 0.887 113 V CB 1.744 32.865 31.823 -1.170 0.000 0.991 113 V HN 0.899 nan 8.190 nan 0.000 0.434 114 M N 4.598 123.861 119.600 -0.561 0.000 2.593 114 M HA 0.790 5.270 4.480 0.000 0.000 0.290 114 M C -2.376 173.874 176.300 -0.082 0.000 1.244 114 M CA -0.640 54.459 55.300 -0.334 0.000 0.857 114 M CB 2.627 35.112 32.600 -0.191 0.000 1.738 114 M HN 0.654 nan 8.290 nan 0.000 0.461 115 F N 5.578 125.441 119.950 -0.145 0.000 2.670 115 F HA 0.468 4.995 4.527 0.000 0.000 0.332 115 F C -2.197 173.601 175.800 -0.003 0.000 1.179 115 F CA -1.165 56.818 58.000 -0.029 0.000 1.076 115 F CB 1.172 40.235 39.000 0.104 0.000 1.322 115 F HN 0.354 nan 8.300 nan 0.000 0.515 116 I N 7.280 127.810 120.570 -0.068 0.000 2.750 116 I HA 0.301 4.471 4.170 0.000 0.000 0.279 116 I C -2.677 173.303 176.117 -0.229 0.000 1.206 116 I CA -1.744 59.422 61.300 -0.223 0.000 1.101 116 I CB 0.121 38.026 38.000 -0.157 0.000 1.431 116 I HN 0.248 nan 8.210 nan 0.000 0.551 117 P HA 0.450 nan 4.420 nan 0.000 0.279 117 P C -0.303 176.970 177.300 -0.045 0.000 1.252 117 P CA -0.257 62.753 63.100 -0.150 0.000 0.811 117 P CB 1.801 33.403 31.700 -0.164 0.000 1.035 118 A N 2.162 125.002 122.820 0.034 0.000 2.304 118 A HA 0.522 4.842 4.320 0.000 0.000 0.301 118 A C -0.161 177.393 177.584 -0.051 0.000 1.132 118 A CA -0.335 51.783 52.037 0.135 0.000 0.819 118 A CB 0.460 19.596 19.000 0.227 0.000 1.094 118 A HN 0.577 nan 8.150 nan 0.000 0.492 119 Q N 0.405 120.055 119.800 -0.250 0.000 2.416 119 Q HA 0.461 4.801 4.340 0.000 0.000 0.281 119 Q C -1.121 174.602 176.000 -0.460 0.000 1.067 119 Q CA -0.801 54.782 55.803 -0.367 0.000 0.809 119 Q CB 2.854 31.362 28.738 -0.384 0.000 1.418 119 Q HN 0.760 nan 8.270 nan 0.000 0.411 120 R N 1.556 121.915 120.500 -0.234 0.000 2.387 120 R HA 0.568 4.908 4.340 0.000 0.000 0.314 120 R C -1.638 174.644 176.300 -0.029 0.000 0.958 120 R CA -0.584 55.433 56.100 -0.137 0.000 0.846 120 R CB 0.917 31.176 30.300 -0.068 0.000 1.147 120 R HN 0.531 nan 8.270 nan 0.000 0.447 121 L N 2.548 123.826 121.223 0.090 0.000 2.386 121 L HA 0.488 4.828 4.340 0.000 0.000 0.271 121 L C -1.308 175.724 176.870 0.270 0.000 0.993 121 L CA -0.047 54.941 54.840 0.246 0.000 0.819 121 L CB 2.471 44.817 42.059 0.478 0.000 1.294 121 L HN 0.528 nan 8.230 nan 0.000 0.414 122 S N 5.114 120.939 115.700 0.208 0.000 2.498 122 S HA 0.781 5.251 4.470 0.000 0.000 0.317 122 S C -0.864 173.856 174.600 0.199 0.000 1.090 122 S CA -0.414 57.859 58.200 0.122 0.000 1.089 122 S CB 0.655 63.877 63.200 0.036 0.000 0.997 122 S HN 0.489 nan 8.310 nan 0.000 0.470 123 F N -0.506 119.462 119.950 0.031 0.000 2.650 123 F HA 0.737 5.264 4.527 0.000 0.000 0.320 123 F C -0.769 175.046 175.800 0.025 0.000 1.091 123 F CA -1.851 56.163 58.000 0.023 0.000 0.962 123 F CB 0.791 39.801 39.000 0.016 0.000 1.363 123 F HN 0.261 nan 8.300 nan 0.000 0.482 124 M N 2.765 122.444 119.600 0.132 0.000 2.227 124 M HA 0.394 4.874 4.480 0.000 0.000 0.349 124 M C -0.722 175.596 176.300 0.030 0.000 1.443 124 M CA 0.025 55.344 55.300 0.030 0.000 1.110 124 M CB 0.489 33.138 32.600 0.083 0.000 1.773 124 M HN 0.763 nan 8.290 nan 0.000 0.463 125 c N 3.618 122.156 118.600 -0.105 0.000 2.832 125 c HA 0.344 4.914 4.570 0.000 0.000 0.383 125 c C -1.039 173.023 174.090 -0.047 0.000 1.046 125 c CA -1.072 55.228 56.329 -0.048 0.000 1.242 125 c CB 1.087 43.539 42.510 -0.097 0.000 1.693 125 c HN 0.891 nan 8.230 nan 0.000 0.497 126 D N 7.039 127.432 120.400 -0.012 0.000 2.344 126 D HA 0.292 4.932 4.640 0.000 0.000 0.253 126 D C -0.983 175.303 176.300 -0.023 0.000 1.255 126 D CA -1.720 52.270 54.000 -0.017 0.000 0.894 126 D CB 1.352 42.147 40.800 -0.009 0.000 1.067 126 D HN 0.577 nan 8.370 nan 0.000 0.492 127 P HA -0.001 nan 4.420 nan 0.000 0.245 127 P C 0.015 177.292 177.300 -0.037 0.000 1.212 127 P CA -0.120 62.967 63.100 -0.021 0.000 0.774 127 P CB -0.082 31.638 31.700 0.032 0.000 0.999 128 T N 1.173 115.710 114.554 -0.027 0.000 2.704 128 T HA 0.244 4.594 4.350 0.000 0.000 0.271 128 T C 1.461 176.135 174.700 -0.044 0.000 1.000 128 T CA 1.757 63.843 62.100 -0.024 0.000 1.216 128 T CB -0.595 68.263 68.868 -0.018 0.000 0.961 128 T HN 0.417 nan 8.240 nan 0.000 0.515 129 G N 2.400 111.178 108.800 -0.037 0.000 2.296 129 G HA2 -0.250 3.710 3.960 0.000 0.000 0.188 129 G HA3 -0.250 3.710 3.960 0.000 0.000 0.188 129 G C 1.082 175.948 174.900 -0.057 0.000 1.000 129 G CA 0.114 45.185 45.100 -0.049 0.000 0.672 129 G HN 0.673 nan 8.290 nan 0.000 0.483 130 V N 2.326 122.208 119.914 -0.054 0.000 2.370 130 V HA -0.198 3.922 4.120 0.000 0.000 0.252 130 V C 2.591 178.721 176.094 0.059 0.000 1.068 130 V CA 3.748 66.042 62.300 -0.010 0.000 1.061 130 V CB -0.368 31.535 31.823 0.133 0.000 0.656 130 V HN 0.690 nan 8.190 nan 0.000 0.455 131 D N 0.582 121.010 120.400 0.047 0.000 2.224 131 D HA -0.041 4.599 4.640 0.000 0.000 0.205 131 D C 1.513 177.823 176.300 0.017 0.000 0.965 131 D CA 0.972 54.994 54.000 0.037 0.000 0.852 131 D CB -0.801 40.016 40.800 0.029 0.000 0.947 131 D HN 0.696 nan 8.370 nan 0.000 0.494 132 S N -0.293 115.409 115.700 0.002 0.000 2.612 132 S HA -0.037 4.433 4.470 0.000 0.000 0.253 132 S C 1.215 175.813 174.600 -0.003 0.000 1.346 132 S CA -0.067 58.130 58.200 -0.005 0.000 0.976 132 S CB 1.051 64.241 63.200 -0.017 0.000 0.949 132 S HN 0.301 nan 8.310 nan 0.000 0.584 133 E N 0.068 120.265 120.200 -0.005 0.000 2.250 133 E HA -0.055 4.295 4.350 0.000 0.000 0.192 133 E C 1.456 178.051 176.600 -0.008 0.000 0.986 133 E CA 0.737 57.136 56.400 -0.003 0.000 0.849 133 E CB -0.203 29.496 29.700 -0.002 0.000 0.797 133 E HN 0.786 nan 8.360 nan 0.000 0.482 134 E N 0.358 120.547 120.200 -0.018 0.000 2.152 134 E HA 0.123 4.473 4.350 0.000 0.000 0.192 134 E C 1.175 177.749 176.600 -0.045 0.000 0.983 134 E CA 0.718 57.102 56.400 -0.027 0.000 0.818 134 E CB -0.216 29.465 29.700 -0.031 0.000 0.758 134 E HN 0.392 nan 8.360 nan 0.000 0.467 135 G N -0.288 108.479 108.800 -0.055 0.000 2.542 135 G HA2 -0.217 3.743 3.960 0.000 0.000 0.235 135 G HA3 -0.217 3.743 3.960 0.000 0.000 0.235 135 G C -0.632 174.159 174.900 -0.182 0.000 1.286 135 G CA -0.324 44.714 45.100 -0.104 0.000 0.904 135 G HN 0.560 nan 8.290 nan 0.000 0.577 136 V N -0.519 119.187 119.914 -0.346 0.000 3.012 136 V HA 0.770 4.890 4.120 0.000 0.000 0.307 136 V C -0.356 175.479 176.094 -0.433 0.000 1.166 136 V CA 0.394 62.465 62.300 -0.382 0.000 0.974 136 V CB 2.277 33.842 31.823 -0.429 0.000 1.040 136 V HN 1.532 nan 8.190 nan 0.000 0.428 137 T N 4.640 119.065 114.554 -0.216 0.000 2.779 137 T HA 0.610 4.960 4.350 0.000 0.000 0.280 137 T C -0.692 174.009 174.700 0.001 0.000 0.987 137 T CA -0.248 61.798 62.100 -0.089 0.000 0.966 137 T CB 0.797 69.642 68.868 -0.038 0.000 0.933 137 T HN 0.827 nan 8.240 nan 0.000 0.442 138 c N 2.509 121.189 118.600 0.133 0.000 2.634 138 c HA 1.003 5.573 4.570 0.000 0.000 0.313 138 c C 0.294 174.520 174.090 0.227 0.000 1.198 138 c CA -0.767 55.713 56.329 0.252 0.000 1.605 138 c CB 0.926 43.689 42.510 0.422 0.000 2.196 138 c HN 1.077 nan 8.230 nan 0.000 0.486 139 A N 0.991 123.933 122.820 0.204 0.000 2.515 139 A HA 0.939 5.259 4.320 0.000 0.000 0.296 139 A C -1.469 176.078 177.584 -0.061 0.000 1.094 139 A CA -0.545 51.514 52.037 0.037 0.000 0.718 139 A CB 1.691 20.711 19.000 0.033 0.000 1.307 139 A HN 1.488 nan 8.150 nan 0.000 0.408 140 V N 1.242 121.038 119.914 -0.197 0.000 2.789 140 V HA 0.465 4.585 4.120 0.000 0.000 0.300 140 V C -1.266 174.752 176.094 -0.127 0.000 1.184 140 V CA -0.670 61.474 62.300 -0.260 0.000 0.930 140 V CB 1.888 33.299 31.823 -0.687 0.000 1.041 140 V HN 0.913 nan 8.190 nan 0.000 0.430 141 K N 5.825 126.164 120.400 -0.101 0.000 2.234 141 K HA 0.566 4.886 4.320 0.000 0.000 0.282 141 K C -1.312 175.092 176.600 -0.326 0.000 1.039 141 K CA -0.018 56.238 56.287 -0.051 0.000 0.928 141 K CB 1.229 33.786 32.500 0.096 0.000 1.039 141 K HN 0.557 nan 8.250 nan 0.000 0.470 142 F N 0.902 120.682 119.950 -0.283 0.000 2.458 142 F HA 0.560 5.087 4.527 0.000 0.000 0.336 142 F C 0.794 176.357 175.800 -0.395 0.000 1.114 142 F CA -0.311 57.493 58.000 -0.327 0.000 0.987 142 F CB 2.268 41.241 39.000 -0.045 0.000 1.130 142 F HN 0.603 nan 8.300 nan 0.000 0.458 143 G N 0.633 109.142 108.800 -0.485 0.000 2.576 143 G HA2 0.361 4.321 3.960 0.000 0.000 0.290 143 G HA3 0.361 4.321 3.960 0.000 0.000 0.290 143 G C -1.585 173.361 174.900 0.076 0.000 1.442 143 G CA -0.904 44.108 45.100 -0.146 0.000 0.792 143 G HN 0.530 nan 8.290 nan 0.000 0.491 144 S N -0.129 115.725 115.700 0.257 0.000 2.537 144 S HA 0.035 4.505 4.470 0.000 0.000 0.286 144 S C 1.107 175.953 174.600 0.411 0.000 1.299 144 S CA -0.201 58.202 58.200 0.337 0.000 1.067 144 S CB 0.103 63.529 63.200 0.376 0.000 0.864 144 S HN 0.539 nan 8.310 nan 0.000 0.494 145 W N 4.618 126.045 121.300 0.213 0.000 2.374 145 W HA -0.067 4.593 4.660 0.000 0.000 0.288 145 W C 1.325 177.878 176.519 0.057 0.000 1.218 145 W CA 1.751 59.200 57.345 0.174 0.000 1.245 145 W CB 0.106 29.621 29.460 0.092 0.000 1.126 145 W HN 0.750 nan 8.180 nan 0.000 0.545 146 V N -4.221 115.750 119.914 0.095 0.000 3.485 146 V HA 0.246 4.366 4.120 0.000 0.000 0.280 146 V C -0.568 175.422 176.094 -0.174 0.000 1.495 146 V CA -0.217 62.011 62.300 -0.120 0.000 1.018 146 V CB -0.672 31.008 31.823 -0.239 0.000 0.818 146 V HN -0.097 nan 8.190 nan 0.000 0.436 147 Y N 3.017 123.428 120.300 0.185 0.000 2.328 147 Y HA 0.739 5.289 4.550 0.000 0.000 0.337 147 Y C 1.222 177.210 175.900 0.147 0.000 1.008 147 Y CA -0.213 57.984 58.100 0.161 0.000 1.129 147 Y CB 1.514 40.071 38.460 0.161 0.000 1.185 147 Y HN 0.348 nan 8.280 nan 0.000 0.476 148 S N 0.883 116.722 115.700 0.233 0.000 2.625 148 S HA 0.267 4.737 4.470 0.000 0.000 0.262 148 S C 1.607 176.148 174.600 -0.099 0.000 1.223 148 S CA -0.199 57.941 58.200 -0.099 0.000 0.993 148 S CB 0.379 63.288 63.200 -0.486 0.000 1.051 148 S HN 0.880 nan 8.310 nan 0.000 0.562 149 G N -0.668 107.924 108.800 -0.347 0.000 2.509 149 G HA2 -0.006 3.954 3.960 0.000 0.000 0.218 149 G HA3 -0.006 3.954 3.960 0.000 0.000 0.218 149 G C 0.709 175.581 174.900 -0.047 0.000 1.124 149 G CA 0.145 45.117 45.100 -0.213 0.000 0.776 149 G HN 0.550 nan 8.290 nan 0.000 0.547 150 F N 0.695 120.593 119.950 -0.087 0.000 2.558 150 F HA 0.207 4.734 4.527 0.000 0.000 0.298 150 F C 2.362 178.153 175.800 -0.014 0.000 1.119 150 F CA 0.367 58.343 58.000 -0.040 0.000 1.451 150 F CB 0.160 39.138 39.000 -0.036 0.000 1.091 150 F HN 0.279 nan 8.300 nan 0.000 0.563 151 E N -0.962 119.347 120.200 0.181 0.000 2.306 151 E HA 0.269 4.619 4.350 0.000 0.000 0.201 151 E C 0.203 176.787 176.600 -0.026 0.000 0.874 151 E CA 0.274 56.715 56.400 0.068 0.000 0.972 151 E CB 0.981 30.768 29.700 0.145 0.000 0.957 151 E HN 0.078 nan 8.360 nan 0.000 0.492 152 I N 1.535 122.134 120.570 0.049 0.000 2.466 152 I HA 0.187 4.357 4.170 0.000 0.000 0.289 152 I C -1.153 175.010 176.117 0.077 0.000 1.026 152 I CA -0.673 60.662 61.300 0.058 0.000 1.078 152 I CB 1.940 40.004 38.000 0.108 0.000 1.249 152 I HN -0.097 nan 8.210 nan 0.000 0.429 153 D N 7.133 127.575 120.400 0.070 0.000 2.499 153 D HA 0.191 4.831 4.640 0.000 0.000 0.225 153 D C -0.681 175.659 176.300 0.067 0.000 1.124 153 D CA -0.525 53.510 54.000 0.059 0.000 0.938 153 D CB 0.822 41.655 40.800 0.056 0.000 1.014 153 D HN 0.173 nan 8.370 nan 0.000 0.517 154 L N 3.591 124.855 121.223 0.068 0.000 2.418 154 L HA 0.225 4.565 4.340 0.000 0.000 0.274 154 L C -0.098 176.802 176.870 0.050 0.000 1.135 154 L CA 0.576 55.459 54.840 0.070 0.000 0.870 154 L CB 0.056 42.164 42.059 0.082 0.000 1.154 154 L HN 0.168 nan 8.230 nan 0.000 0.462 155 K N 2.583 123.011 120.400 0.046 0.000 2.433 155 K HA 0.764 5.084 4.320 0.000 0.000 0.252 155 K C -0.870 175.742 176.600 0.019 0.000 1.015 155 K CA -0.830 55.476 56.287 0.031 0.000 0.860 155 K CB 2.113 34.632 32.500 0.032 0.000 1.359 155 K HN 0.624 nan 8.250 nan 0.000 0.452 156 T N -2.345 112.217 114.554 0.013 0.000 2.893 156 T HA 0.260 4.610 4.350 0.000 0.000 0.293 156 T C -0.040 174.661 174.700 0.002 0.000 1.027 156 T CA -0.816 61.285 62.100 0.002 0.000 0.988 156 T CB 1.569 70.441 68.868 0.007 0.000 1.043 156 T HN 0.346 nan 8.240 nan 0.000 0.461 157 D N 0.796 121.193 120.400 -0.004 0.000 2.234 157 D HA 0.094 4.734 4.640 0.000 0.000 0.205 157 D C 0.919 177.218 176.300 -0.000 0.000 0.962 157 D CA 1.173 55.172 54.000 -0.003 0.000 0.855 157 D CB 0.505 41.300 40.800 -0.008 0.000 0.951 157 D HN 0.700 nan 8.370 nan 0.000 0.500 158 T N -1.481 113.074 114.554 0.001 0.000 2.787 158 T HA 0.238 4.588 4.350 0.000 0.000 0.297 158 T C -0.712 173.992 174.700 0.006 0.000 1.221 158 T CA -0.648 61.454 62.100 0.004 0.000 1.006 158 T CB 1.707 70.578 68.868 0.004 0.000 1.328 158 T HN -0.402 nan 8.240 nan 0.000 0.509 159 D N 0.298 120.701 120.400 0.005 0.000 2.355 159 D HA 0.179 4.819 4.640 0.000 0.000 0.206 159 D C 0.249 176.549 176.300 0.001 0.000 1.010 159 D CA 0.534 54.536 54.000 0.004 0.000 0.875 159 D CB 0.345 41.146 40.800 0.002 0.000 0.966 159 D HN 0.321 nan 8.370 nan 0.000 0.512 160 Q N 0.947 120.748 119.800 0.003 0.000 2.279 160 Q HA 0.249 4.589 4.340 0.000 0.000 0.256 160 Q C -0.286 175.718 176.000 0.007 0.000 0.937 160 Q CA -0.344 55.459 55.803 0.000 0.000 0.933 160 Q CB 2.174 30.913 28.738 0.001 0.000 1.189 160 Q HN -0.040 nan 8.270 nan 0.000 0.417 161 V N 2.976 122.889 119.914 -0.002 0.000 2.508 161 V HA -0.039 4.081 4.120 0.000 0.000 0.281 161 V C 0.597 176.705 176.094 0.023 0.000 1.041 161 V CA -0.315 61.992 62.300 0.012 0.000 1.016 161 V CB 0.834 32.644 31.823 -0.023 0.000 0.984 161 V HN 0.633 nan 8.190 nan 0.000 0.478 162 D N 4.437 124.865 120.400 0.048 0.000 2.382 162 D HA 0.082 4.722 4.640 0.000 0.000 0.259 162 D C 0.400 176.741 176.300 0.067 0.000 1.224 162 D CA 0.379 54.412 54.000 0.055 0.000 0.894 162 D CB 0.908 41.751 40.800 0.070 0.000 1.127 162 D HN 0.491 nan 8.370 nan 0.000 0.487 163 L N 2.891 124.147 121.223 0.056 0.000 2.808 163 L HA 0.011 4.351 4.340 0.000 0.000 0.246 163 L C 2.050 178.987 176.870 0.112 0.000 1.153 163 L CA -0.087 54.799 54.840 0.077 0.000 0.956 163 L CB 0.227 42.285 42.059 -0.003 0.000 1.270 163 L HN 0.328 nan 8.230 nan 0.000 0.528 164 S N -2.194 113.560 115.700 0.091 0.000 2.595 164 S HA -0.081 4.389 4.470 0.000 0.000 0.235 164 S C 1.526 176.188 174.600 0.104 0.000 0.974 164 S CA 0.958 59.210 58.200 0.087 0.000 0.942 164 S CB 0.066 63.309 63.200 0.070 0.000 0.766 164 S HN 0.276 nan 8.310 nan 0.000 0.536 165 S N -0.614 115.158 115.700 0.121 0.000 2.780 165 S HA 0.308 4.778 4.470 0.000 0.000 0.248 165 S C -0.206 174.455 174.600 0.102 0.000 1.036 165 S CA -0.831 57.430 58.200 0.102 0.000 1.061 165 S CB -0.202 63.050 63.200 0.087 0.000 1.037 165 S HN 0.604 nan 8.310 nan 0.000 0.584 166 Y N 2.445 122.766 120.300 0.034 0.000 2.497 166 Y HA 0.303 4.853 4.550 0.000 0.000 0.334 166 Y C -0.207 175.758 175.900 0.108 0.000 1.199 166 Y CA -0.333 57.798 58.100 0.052 0.000 1.425 166 Y CB 0.290 38.773 38.460 0.039 0.000 1.291 166 Y HN 0.331 nan 8.280 nan 0.000 0.562 167 Y N 6.469 126.387 120.300 -0.636 0.000 2.650 167 Y HA 0.241 4.791 4.550 0.000 0.000 0.342 167 Y C 1.078 176.876 175.900 -0.170 0.000 1.110 167 Y CA -0.447 57.430 58.100 -0.372 0.000 1.438 167 Y CB 0.373 38.590 38.460 -0.405 0.000 1.181 167 Y HN 0.830 nan 8.280 nan 0.000 0.526 168 A N 3.622 126.243 122.820 -0.333 0.000 1.927 168 A HA -0.208 4.112 4.320 0.000 0.000 0.220 168 A C 1.827 179.107 177.584 -0.508 0.000 1.185 168 A CA 2.188 54.038 52.037 -0.311 0.000 0.639 168 A CB -0.599 18.292 19.000 -0.181 0.000 0.820 168 A HN 0.639 nan 8.150 nan 0.000 0.451 169 S N -0.047 114.972 115.700 -1.134 0.000 2.506 169 S HA 0.276 4.746 4.470 0.000 0.000 0.245 169 S C 0.368 174.648 174.600 -0.534 0.000 1.088 169 S CA 0.176 57.933 58.200 -0.738 0.000 1.099 169 S CB -0.197 62.702 63.200 -0.500 0.000 0.805 169 S HN 0.709 nan 8.310 nan 0.000 0.461 170 S N 0.946 116.427 115.700 -0.365 0.000 2.586 170 S HA 0.353 4.823 4.470 0.000 0.000 0.274 170 S C 1.001 175.615 174.600 0.022 0.000 1.281 170 S CA -0.766 57.452 58.200 0.031 0.000 1.035 170 S CB 0.931 64.214 63.200 0.139 0.000 0.962 170 S HN 0.281 nan 8.310 nan 0.000 0.512 171 K N 0.803 121.179 120.400 -0.040 0.000 2.293 171 K HA -0.113 4.207 4.320 0.000 0.000 0.204 171 K C -0.444 175.863 176.600 -0.489 0.000 1.045 171 K CA 1.397 57.469 56.287 -0.358 0.000 0.933 171 K CB -0.377 31.719 32.500 -0.673 0.000 0.736 171 K HN 0.684 nan 8.250 nan 0.000 0.463 172 Y N 0.822 121.207 120.300 0.142 0.000 2.468 172 Y HA 0.188 4.738 4.550 0.000 0.000 0.342 172 Y C -0.192 175.821 175.900 0.189 0.000 1.021 172 Y CA -1.492 56.718 58.100 0.183 0.000 1.079 172 Y CB 1.426 39.989 38.460 0.171 0.000 1.226 172 Y HN -0.021 nan 8.280 nan 0.000 0.460 173 E N 2.141 122.512 120.200 0.286 0.000 2.176 173 E HA 0.451 4.801 4.350 0.000 0.000 0.267 173 E C -1.204 175.453 176.600 0.096 0.000 0.893 173 E CA -0.840 55.642 56.400 0.137 0.000 0.761 173 E CB 1.411 31.163 29.700 0.086 0.000 1.133 173 E HN 0.386 nan 8.360 nan 0.000 0.409 174 I N 5.027 125.542 120.570 -0.092 0.000 2.483 174 I HA -0.041 4.129 4.170 0.000 0.000 0.291 174 I C 1.176 177.277 176.117 -0.026 0.000 1.112 174 I CA 0.082 61.331 61.300 -0.085 0.000 1.350 174 I CB -0.214 37.605 38.000 -0.302 0.000 1.419 174 I HN 0.858 nan 8.210 nan 0.000 0.523 175 L N 4.730 125.976 121.223 0.037 0.000 2.201 175 L HA -0.076 4.264 4.340 0.000 0.000 0.212 175 L C 0.722 177.591 176.870 -0.001 0.000 1.105 175 L CA 0.780 55.630 54.840 0.017 0.000 0.775 175 L CB -0.295 41.777 42.059 0.022 0.000 0.913 175 L HN 0.879 nan 8.230 nan 0.000 0.440 176 S N -1.794 113.907 115.700 0.002 0.000 2.675 176 S HA 0.627 5.098 4.470 0.000 0.000 0.297 176 S C -1.117 173.477 174.600 -0.011 0.000 1.035 176 S CA -0.538 57.654 58.200 -0.013 0.000 0.852 176 S CB 1.192 64.387 63.200 -0.009 0.000 1.051 176 S HN 0.096 nan 8.310 nan 0.000 0.451 177 A N 2.156 124.957 122.820 -0.033 0.000 2.357 177 A HA 0.889 5.209 4.320 0.000 0.000 0.295 177 A C -0.112 177.445 177.584 -0.045 0.000 1.121 177 A CA -0.376 51.634 52.037 -0.045 0.000 0.742 177 A CB 1.106 20.063 19.000 -0.072 0.000 1.181 177 A HN 1.737 nan 8.150 nan 0.000 0.454 178 T N 0.151 114.676 114.554 -0.049 0.000 2.893 178 T HA 0.656 5.006 4.350 0.000 0.000 0.291 178 T C -0.611 174.051 174.700 -0.064 0.000 1.028 178 T CA -0.704 61.371 62.100 -0.041 0.000 0.995 178 T CB 1.586 70.440 68.868 -0.023 0.000 1.051 178 T HN 0.763 nan 8.240 nan 0.000 0.470 179 Q N 0.843 120.619 119.800 -0.039 0.000 2.607 179 Q HA 0.449 4.789 4.340 0.000 0.000 0.247 179 Q C -0.955 175.045 176.000 -0.000 0.000 1.033 179 Q CA -0.727 55.059 55.803 -0.029 0.000 0.769 179 Q CB 1.106 29.869 28.738 0.040 0.000 1.169 179 Q HN 0.648 nan 8.270 nan 0.000 0.508 180 T N 1.793 116.344 114.554 -0.005 0.000 2.758 180 T HA 0.299 4.649 4.350 0.000 0.000 0.285 180 T C -0.350 174.360 174.700 0.015 0.000 0.981 180 T CA -0.663 61.440 62.100 0.005 0.000 0.965 180 T CB 0.987 69.856 68.868 0.001 0.000 0.927 180 T HN 0.675 nan 8.240 nan 0.000 0.448 181 R N 3.834 124.345 120.500 0.018 0.000 2.643 181 R HA 0.281 4.621 4.340 0.000 0.000 0.270 181 R C -0.678 175.630 176.300 0.014 0.000 1.061 181 R CA 0.044 56.157 56.100 0.021 0.000 1.107 181 R CB 0.420 30.731 30.300 0.018 0.000 0.999 181 R HN 0.714 nan 8.270 nan 0.000 0.460 182 Q N 2.479 122.286 119.800 0.012 0.000 2.263 182 Q HA 0.283 4.623 4.340 0.000 0.000 0.262 182 Q C -1.511 174.468 176.000 -0.034 0.000 0.984 182 Q CA -0.739 55.062 55.803 -0.004 0.000 0.813 182 Q CB 2.887 31.631 28.738 0.010 0.000 1.299 182 Q HN 0.345 nan 8.270 nan 0.000 0.428 183 V N 3.161 123.031 119.914 -0.074 0.000 2.364 183 V HA 0.222 4.342 4.120 0.000 0.000 0.272 183 V C -0.194 175.742 176.094 -0.264 0.000 1.036 183 V CA -0.482 61.714 62.300 -0.174 0.000 0.880 183 V CB 1.352 33.065 31.823 -0.183 0.000 0.991 183 V HN 0.651 nan 8.190 nan 0.000 0.460 184 Q N 3.873 123.462 119.800 -0.352 0.000 2.290 184 Q HA 0.425 4.766 4.340 0.000 0.000 0.259 184 Q C -0.897 174.670 176.000 -0.722 0.000 0.941 184 Q CA -0.439 55.076 55.803 -0.481 0.000 0.912 184 Q CB 1.762 30.203 28.738 -0.494 0.000 1.244 184 Q HN 0.654 nan 8.270 nan 0.000 0.441 185 H N 3.179 121.997 119.070 -0.420 0.000 2.718 185 H HA 0.236 4.792 4.556 0.000 0.000 0.295 185 H C -0.724 174.458 175.328 -0.243 0.000 1.051 185 H CA -0.348 55.523 56.048 -0.295 0.000 1.260 185 H CB 0.352 30.028 29.762 -0.144 0.000 1.403 185 H HN 0.441 nan 8.280 nan 0.000 0.488 186 Y N 0.562 120.949 120.300 0.143 0.000 2.304 186 Y HA 0.011 4.561 4.550 0.000 0.000 0.327 186 Y C 1.919 177.864 175.900 0.076 0.000 1.209 186 Y CA -0.434 57.719 58.100 0.088 0.000 1.299 186 Y CB 0.917 39.415 38.460 0.064 0.000 1.249 186 Y HN 0.462 nan 8.280 nan 0.000 0.519 187 S N 0.248 116.087 115.700 0.231 0.000 2.419 187 S HA -0.180 4.290 4.470 0.000 0.000 0.233 187 S C 1.833 176.497 174.600 0.106 0.000 1.016 187 S CA 1.385 59.662 58.200 0.128 0.000 0.974 187 S CB -0.509 62.744 63.200 0.090 0.000 0.786 187 S HN 0.923 nan 8.310 nan 0.000 0.492 188 C N -0.282 119.090 119.300 0.120 0.000 2.485 188 C HA 0.333 4.793 4.460 0.000 0.000 0.278 188 C C 1.049 176.103 174.990 0.107 0.000 1.356 188 C CA -1.324 57.746 59.018 0.087 0.000 1.747 188 C CB -1.395 26.379 27.740 0.058 0.000 2.001 188 C HN 0.449 nan 8.230 nan 0.000 0.501 189 C N 2.205 121.601 119.300 0.161 0.000 2.369 189 C HA 0.504 4.964 4.460 0.000 0.000 0.322 189 C C -0.806 174.274 174.990 0.149 0.000 1.258 189 C CA -0.705 58.416 59.018 0.172 0.000 1.487 189 C CB 1.327 29.221 27.740 0.257 0.000 2.165 189 C HN 0.415 nan 8.230 nan 0.000 0.483 190 P HA -0.066 nan 4.420 nan 0.000 0.220 190 P C 0.338 177.656 177.300 0.029 0.000 1.152 190 P CA 1.259 64.432 63.100 0.121 0.000 0.812 190 P CB 0.081 31.881 31.700 0.167 0.000 0.792 191 E N 2.491 122.649 120.200 -0.070 0.000 2.344 191 E HA 0.182 4.532 4.350 0.000 0.000 0.270 191 E C -2.443 173.748 176.600 -0.681 0.000 1.021 191 E CA -2.276 53.751 56.400 -0.622 0.000 0.887 191 E CB 0.139 29.613 29.700 -0.376 0.000 0.997 191 E HN 0.209 nan 8.360 nan 0.000 0.429 192 P HA 0.285 nan 4.420 nan 0.000 0.280 192 P C -1.222 175.515 177.300 -0.938 0.000 1.272 192 P CA -0.532 62.124 63.100 -0.739 0.000 0.819 192 P CB 0.471 31.751 31.700 -0.700 0.000 1.122 193 Y N -0.834 119.261 120.300 -0.341 0.000 2.477 193 Y HA 0.561 5.111 4.550 0.000 0.000 0.347 193 Y C 0.288 176.097 175.900 -0.151 0.000 0.981 193 Y CA -0.653 57.345 58.100 -0.171 0.000 1.033 193 Y CB 1.953 40.380 38.460 -0.055 0.000 1.245 193 Y HN 0.085 nan 8.280 nan 0.000 0.455 194 I N 3.060 123.685 120.570 0.092 0.000 2.582 194 I HA 0.445 4.615 4.170 0.000 0.000 0.292 194 I C -1.555 174.640 176.117 0.130 0.000 1.066 194 I CA -0.854 60.481 61.300 0.058 0.000 1.053 194 I CB 2.219 40.231 38.000 0.021 0.000 1.241 194 I HN 0.632 nan 8.210 nan 0.000 0.421 195 D N 4.266 124.729 120.400 0.104 0.000 2.661 195 D HA 0.559 5.199 4.640 0.000 0.000 0.228 195 D C -1.181 175.167 176.300 0.080 0.000 1.183 195 D CA -0.609 53.457 54.000 0.110 0.000 0.844 195 D CB 2.159 43.052 40.800 0.156 0.000 1.555 195 D HN 0.119 nan 8.370 nan 0.000 0.453 196 V N 1.309 121.280 119.914 0.094 0.000 2.435 196 V HA 0.434 4.554 4.120 0.000 0.000 0.290 196 V C -0.452 175.698 176.094 0.094 0.000 1.030 196 V CA -0.783 61.570 62.300 0.087 0.000 0.881 196 V CB 1.361 33.243 31.823 0.099 0.000 0.983 196 V HN 0.605 nan 8.190 nan 0.000 0.445 197 N N 4.142 122.869 118.700 0.045 0.000 2.527 197 N HA 0.271 5.011 4.740 0.000 0.000 0.236 197 N C -0.801 174.683 175.510 -0.043 0.000 0.999 197 N CA -0.497 52.566 53.050 0.021 0.000 0.935 197 N CB 1.024 39.521 38.487 0.017 0.000 1.132 197 N HN 0.564 nan 8.380 nan 0.000 0.511 198 L N 5.097 126.257 121.223 -0.106 0.000 2.456 198 L HA 0.333 4.673 4.340 0.000 0.000 0.277 198 L C -1.099 175.660 176.870 -0.186 0.000 1.124 198 L CA -0.036 54.638 54.840 -0.277 0.000 0.880 198 L CB 0.211 41.904 42.059 -0.610 0.000 1.192 198 L HN 0.203 nan 8.230 nan 0.000 0.463 199 V N 6.032 125.873 119.914 -0.121 0.000 2.448 199 V HA 0.575 4.695 4.120 0.000 0.000 0.295 199 V C -0.297 175.780 176.094 -0.028 0.000 1.025 199 V CA -0.696 61.574 62.300 -0.050 0.000 0.859 199 V CB 1.699 33.509 31.823 -0.021 0.000 0.988 199 V HN 0.480 nan 8.190 nan 0.000 0.431 200 V N 4.494 124.432 119.914 0.041 0.000 2.531 200 V HA 0.515 4.635 4.120 0.000 0.000 0.301 200 V C -0.255 175.966 176.094 0.212 0.000 1.034 200 V CA -0.849 61.516 62.300 0.109 0.000 0.865 200 V CB 1.973 33.872 31.823 0.127 0.000 0.995 200 V HN 0.881 nan 8.190 nan 0.000 0.424 201 K N 5.304 125.800 120.400 0.159 0.000 2.307 201 K HA 0.747 5.067 4.320 0.000 0.000 0.263 201 K C -1.352 175.354 176.600 0.177 0.000 0.973 201 K CA -0.384 55.956 56.287 0.088 0.000 0.846 201 K CB 1.316 33.824 32.500 0.013 0.000 1.100 201 K HN 0.610 nan 8.250 nan 0.000 0.438 202 F N 0.836 120.793 119.950 0.012 0.000 2.754 202 F HA 0.668 5.195 4.527 0.000 0.000 0.320 202 F C -1.540 174.316 175.800 0.093 0.000 1.156 202 F CA -1.272 56.754 58.000 0.043 0.000 0.950 202 F CB 1.031 40.057 39.000 0.042 0.000 1.388 202 F HN 0.546 nan 8.300 nan 0.000 0.485 203 R N -0.614 120.130 120.500 0.407 0.000 2.664 203 R HA 0.342 4.682 4.340 0.000 0.000 0.260 203 R C -2.008 174.490 176.300 0.331 0.000 1.062 203 R CA -1.020 55.252 56.100 0.286 0.000 0.902 203 R CB 1.257 31.616 30.300 0.098 0.000 1.258 203 R HN 0.719 nan 8.270 nan 0.000 0.465 204 E N 2.548 122.878 120.200 0.217 0.000 2.558 204 E HA -0.060 4.290 4.350 0.000 0.000 0.255 204 E C 0.113 176.710 176.600 -0.006 0.000 0.968 204 E CA -0.101 56.287 56.400 -0.020 0.000 0.939 204 E CB 0.460 30.136 29.700 -0.040 0.000 0.921 204 E HN 0.229 nan 8.360 nan 0.000 0.477 205 R N 0.000 120.471 120.500 -0.048 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 205 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535